Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4KJ5QB3EYS
EPA CompTox DTXSID90178868

Structure

InChI Key HXVMQDBXJZKLEV-UHFFFAOYSA-N
Smiles CC(C)(C)c1c(O)c(ccc1)c1ccccc1
InChI
InChI=1S/C16H18O/c1-16(2,3)14-11-7-10-13(15(14)17)12-8-5-4-6-9-12/h4-11,17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18O1
Molecular Weight 226.14
AlogP 4.36
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 2416-98-0
NORMAN SUSDAT
FDA SRS 4KJ5QB3EYS
PubChem 75489
ChemSpider 68018.0